CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-0.50	2.00	kJ mol^-1	2002Man:123
Hfg(0K)		2.00	kJ mol^-1	2002Man:123
Entropy (298.15K)	290.05		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	14.33		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	66.56		J K^-1 mol^-1	Gurvich

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A_g	3073		Shim
2	A_g	1578		Shim
3	A_g	1274		Shim
4	A_g	846		Shim
5	A_g	350		Shim
6	A_u	900		Shim
7	A_u	227		Shim
8	B_g	763		Shim
9	B_u	3090		Shim
10	B_u	1200		Shim
11	B_u	828		Shim
12	B_u	250		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.354		1	2			1976Hellwege(II/7)
rCCl	1.718		1	5			1976Hellwege(II/7)
rCH	1.075		1	3			1976Hellwege(II/7)
aCCCl	123.8		1	2	6		1976Hellwege(II/7)

Bond Type	Count
H-C	2
C=C	1
C-Cl	2

Atom 1	Atom 2
C1	C2
C1	H3
C1	Cl5
C2	H4
C2	Cl6

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A_g	C_2h	True				0.000		0 by symmetry	C_2h	0	3

squib	reference	DOI
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
2002Man:123	JA Manion "Evaluated Enthalpies of Formation of the Stable Closed Shell C1 and C2 Chlorinated Hydrocarbons" J. Phys. Chem. Ref. Data 31(1), 123-172, 2002	10.1063/1.1420703
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CHClCHCl (Ethene, 1,2-dichloro-, (E)-)